Information card for entry 2017143

Structure parameters

• Chemical name: L-Phenylalanine–D-norvaline (1/1)
• Formula: C14 H22 N2 O4
• Calculated formula: C14 H22 N2 O4
• SMILES: O=C([O-])[C@@H]([NH3+])Cc1ccccc1.O=C([O-])[C@H]([NH3+])CCC
• Title of publication: Molecular aggregation in selected crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. IV. The <small>L</small>-phenylalanine series
• Authors of publication: Görbitz, Carl Henrik; Rissanen, Kari; Valkonen, Arto; Husabø, Åsmund
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o267 - o272
• a: 4.7624 ± 0.0008 Å
• b: 9.9569 ± 0.0017 Å
• c: 30.935 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1466.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes